cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene

C90H122F3N9 — CID 165092932

IUPACcumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(C#N)nc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccccc1.CC(C)c1ccccn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)n1
InChIInChI=1S/C10H11F3.C9H10N2.6C9H13N.C9H12.C8H11N/c1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-3-4-9(5-10)11-6-8;3*1-7(2)9-5-4-8(3)10-6-9;2*1-7(2)9-5-4-8(3)6-10-9;1-7(2)9-6-4-5-8(3)10-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3;3-4,6-7H,1-2H3;6*4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3
InChIKeyXADBVUZCRQQTLZ-UHFFFAOYSA-N
MW1387.02 g/mol
LogP26.00
Rot. Bonds10

About cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene

cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 165092932) has the molecular formula C90H122F3N9 and a molecular weight of 1387.02 g/mol. Its IUPAC name is cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Namecumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID165092932
Molecular FormulaC90H122F3N9
Molecular Weight1387.02 g/mol
Exact Mass1385.98
IUPAC Namecumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(C#N)nc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccccc1.CC(C)c1ccccn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)n1
InChIInChI=1S/C10H11F3.C9H10N2.6C9H13N.C9H12.C8H11N/c1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-3-4-9(5-10)11-6-8;3*1-7(2)9-5-4-8(3)10-6-9;2*1-7(2)9-5-4-8(3)6-10-9;1-7(2)9-6-4-5-8(3)10-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3;3-4,6-7H,1-2H3;6*4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3
InChIKeyXADBVUZCRQQTLZ-UHFFFAOYSA-N
XLogP26.00
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.02
LogP ≤ 526.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
Pyridoclax
CID 92042827
1,4-Di((2,2':6',2''-terpyridin)-4'-yl)benzene
CID 5103711
2,4,6-Tri(pyridin-4-yl)pyridine
CID 46317148
(4,4'-Di-tert-butyl-2,2'-bipyridine)bis[3,5-difluoro-2-[5-trifluoromethyl-2-pyridinyl-kappaN)phenyl-kappaC]iridium(III) Hexafluorophosphate
CID 53260182
(4,4'-Di-tert-butyl-2,2'-bipyridine)bis((2-pyridinyl)phenyl)iridium(III) Hexafluorophosphate
CID 60146995
1,1,2,2-Tetrakis(4-(pyridin-4-yl)phenyl)ethene
CID 90642886
2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile
CID 162653149
2-[3-[6-(5-methyl-6-pyridin-3-yl-3-pyridinyl)-5-[(E)-2-phenylethenyl]-3-pyridinyl]phenyl]acetonitrile
CID 162655461
1-[4-[[bis(2-pyridylmethyl)amino]methyl]phenyl]-N,N-bis(2-pyridylmethyl)methanamine
CID 15940300
6',6''-Di(pyridin-2-yl)-2,2':4',4'':2'',2'''-quaterpyridine
CID 11983112
Tris[4,4'-bis(t-butyl)-2,2'-bipyridine]ruthenium(II) hexafluorophosphate
CID 12971076

Frequently Asked Questions

What is the IUPAC name of cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 165092932) is cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)c1ccc(C#N)nc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccccc1.CC(C)c1ccccn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)n1.
What is the InChIKey of cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is XADBVUZCRQQTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3.C9H10N2.6C9H13N.C9H12.C8H11N/c1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-3-4-9(5-10)11-6-8;3*1-7(2)9-5-4-8(3)10-6-9;2*1-7(2)9-5-4-8(3)6-10-9;1-7(2)9-6-4-5-8(3)10-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3;3-4,6-7H,1-2H3;6*4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3.
What are the key properties of cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene?
cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 1387.02 g/mol, XLogP of 26.00, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;tris(2-methyl-5-propan-2-ylpyridine);2-methyl-6-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carbonitrile;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 165092932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).